N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide

C12H22N6O — CID 76952267

IUPACN'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(N2CCCN(C)CC2)c1C(N)=NO
InChIInChI=1S/C12H22N6O/c1-9-10(11(13)15-19)12(17(3)14-9)18-6-4-5-16(2)7-8-18/h19H,4-8H2,1-3H3,(H2,13,15)
InChIKeyZCEGSTFBMUUYIX-UHFFFAOYSA-N
MW266.35 g/mol
LogP-0.04
Rot. Bonds2

About N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide (PubChem CID 76952267) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide
PubChem CID76952267
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC NameN'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(N2CCCN(C)CC2)c1C(N)=NO
InChIInChI=1S/C12H22N6O/c1-9-10(11(13)15-19)12(17(3)14-9)18-6-4-5-16(2)7-8-18/h19H,4-8H2,1-3H3,(H2,13,15)
InChIKeyZCEGSTFBMUUYIX-UHFFFAOYSA-N
XLogP-0.04
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide (CID 76952267) is N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide is Cc1nn(C)c(N2CCCN(C)CC2)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide?
The InChIKey is ZCEGSTFBMUUYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c1-9-10(11(13)15-19)12(17(3)14-9)18-6-4-5-16(2)7-8-18/h19H,4-8H2,1-3H3,(H2,13,15).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide has a molecular weight of 266.35 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazole-4-carboximidamide is sourced from PubChem (CID 76952267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).